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Caption : vaccum layer convergence test regarding the adsorption energy variation of intermediate species (*ooh) over the ceria surface.

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Caption : unstable sites for hydrogen peroxide molecule, along with intermediate reaction step (*ooh). following the order of the columns, from left to right: (110), where the molecule breaks into *ooh + *h, (221)-ce1, where the molecule breaks into *ooh + *h, (221)-ce3, where the molecule migrates over the surface to another site.

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Caption : density of states (dos) of selected ceria surfaces and sites with adsorbed species *ooh and h2o2. for better visualization, molecular species contributions have been magnified by twenty times. the surface dos were normalized to account for the different number of atoms in each case.